[DFTB-Plus-User] Possible error with K-points

[matteo busato]

Dear users and developers,

I'm running a molecular dynamics simulation with DFTB+ version 21.2 of an organic solvent with 3D-periodic boundaries conditions. The level of theory is the so-called "DFTB3" with 3ob Slater-Koster files and D4 dispersion corrections. I'm running in NVE with the following input file:

Geometry = GenFormat {
 <<< "geo_end.gen"
}

Driver = VelocityVerlet{
 TimeStep [fs] = 1.0
  Thermostat = None {
   InitialTemperature [Kelvin] = 300
         }
 Steps = 2000 # 2 ps total
 MovedAtoms = 1:-1
 MDRestartFrequency = 10
}

Hamiltonian = DFTB {
  Scc = Yes
  SccTolerance = 1e-5
  MaxSCCIterations = 5000
  ThirdOrderFull = Yes
  HubbardDerivs {
    C = -0.1492
    O = -0.1575
        H = -0.1857
        }

  SlaterKosterFiles = Type2FileNames {
    Prefix = "/data/home/pdangelo/codici/dftbplus/slater-koster-files/3ob-3-1/"
    Separator = "-"
    Suffix = ".skf"
  }
   Filling = Fermi {
     Temperature [K] = 300
   }

  KPointsAndWeights = SupercellFolding {
    1 0 0
    0 1 0
    0 0 1
    0.5 0.5 0.0
  }
  MaxAngularMomentum {
    O  = "p"
    C  = "p"
    H  = "s"
  }

  Dispersion = DftD4 {
   S6 = 1
   s8 = 0.4727337
   s9 = 0
   a1 = 0.5467502
   a2 = 4.4955068
  }
   }

Options = {
  WriteDetailedOut = Yes
}


# This file uses the 5th input format
ParserOptions = {
  ParserVersion = 7
}

Parallel = {
  UseOmpThreads = Yes
}

Suddenly I noticed a mistake in the K-points section, since according to the manual it should be like:

  KPointsAndWeights = SupercellFolding {
    1 0 0
    0 1 0
    0 0 1
    0.0 0.0 0.0
  }

since the diagonal values are odd. My question is very simple: is everything wrong and should I start again from the beginning?

Thank you very much in advance.
Kind regards,
Matteo
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